Stable Ultramicroporous Metal–Organic Framework with Hydrophilic and Hydrophobic Domains for Selective Gas Adsorption
Bibliographic record
Abstract
Abstract Herein, we report the thermal and chemical stability, and the gas adsorption behavior, of a mixed‐linker phosphonate MOF, [Cu(4,4′‐bpy)0.5(1,4‐NDPAH2)], namely TUB41 (where bpy = bipyridine and NDPAH4 = naphthalenediphosphonic acid). TUB41 demonstrates remarkable chemical stability across a wide pH range (1–11) and retains its structural integrity after 2 years of repeated adsorption cycles and activation at 80 °C under ambient humidity. Cryogenic adsorption experiments reveal that TUB41's pores selectively exclude gases with larger kinetic diameters, such as N2 and Ar, while accommodating smaller molecules like CO2 and H2O at elevated temperatures. The enthalpies of adsorption for CO2 at a loading 0.01 mmol g−1 and H2O at a loading of 0.7 mmol g−1 are −41 and −38 kJ mol−1, respectively, reflecting their strongly attractive interactions with TUB41 under different conditions. Molecular dynamics simulations reveal that CO2 molecules adopt ordered arrangements in the central hydrophobic regions of the pores, guided by strong nonbonding interactions, while H2O molecules preferentially bind to the hydrophilic secondary building units. Mean‐squared displacement analyses confirm that both gases remain spatially constrained within the pores. These findings highlight TUB41 as a chemically robust and highly selective MOF, with potential for applications in gas separation, photocatalytic water splitting, and CO2 reduction under challenging conditions.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".